tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide

C88H102Cu4F12N16O17S4 — CID 139125462

About tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide

tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide (PubChem CID 139125462) has the molecular formula C88H102Cu4F12N16O17S4 and a molecular weight of 2266.31 g/mol. Its IUPAC name is tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide.

Molecular Properties

• Compound Name: tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide
• PubChem CID: 139125462
• Molecular Formula: C88H102Cu4F12N16O17S4
• Molecular Weight: 2266.31 g/mol
• Exact Mass: 2262.35
• IUPAC Name: tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide
• SMILES: CCOCC.Cc1cccc(CN(Cc2ccccn2)Cc2cccc(C)n2)n1.Cc1cccc(CN(Cc2ccccn2)Cc2cccc(C)n2)n1.Cc1cccc(CN(Cc2ccccn2)Cc2cccc(C)n2)n1.Cc1cccc(CN(Cc2ccccn2)Cc2cccc(C)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-]
• InChI: InChI=1S/4C20H22N4.C4H10O.4CHF3O3S.4Cu.4H2O/c4*1-16-7-5-10-19(22-16)14-24(13-18-9-3-4-12-21-18)15-20-11-6-8-17(2)23-20;1-3-5-4-2;4*2-1(3,4)8(5,6)7;;;;;;;;/h4*3-12H,13-15H2,1-2H3;3-4H2,1-2H3;4*(H,5,6,7);;;;;4*1H2/q;;;;;;;;;4*+2;;;;/p-8
• InChIKey: FKYNZLABSQUUSF-UHFFFAOYSA-F
• XLogP: 15.29
• TPSA: 525.67 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.31
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide?

The IUPAC name of tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide (CID 139125462) is tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide.

What is the SMILES notation for tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide?

The canonical SMILES for tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide is CCOCC.Cc1cccc(CN(Cc2ccccn2)Cc2cccc(C)n2)n1.Cc1cccc(CN(Cc2ccccn2)Cc2cccc(C)n2)n1.Cc1cccc(CN(Cc2ccccn2)Cc2cccc(C)n2)n1.Cc1cccc(CN(Cc2ccccn2)Cc2cccc(C)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].

What is the InChIKey of tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide?

The InChIKey is FKYNZLABSQUUSF-UHFFFAOYSA-F. The full InChI is InChI=1S/4C20H22N4.C4H10O.4CHF3O3S.4Cu.4H2O/c4*1-16-7-5-10-19(22-16)14-24(13-18-9-3-4-12-21-18)15-20-11-6-8-17(2)23-20;1-3-5-4-2;4*2-1(3,4)8(5,6)7;;;;;;;;/h4*3-12H,13-15H2,1-2H3;3-4H2,1-2H3;4*(H,5,6,7);;;;;4*1H2/q;;;;;;;;;4*+2;;;;/p-8.

What are the key properties of tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide?

tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide has a molecular weight of 2266.31 g/mol, XLogP of 15.29, 26 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide is sourced from PubChem (CID 139125462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).